tert-butyl N-[(2R)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate

C36H44FN5O4 — CID 66791958

IUPACtert-butyl N-[(2R)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(-c4ccnc(F)c4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21
InChIInChI=1S/C36H44FN5O4/c1-36(2,3)46-35(44)39-29(21-25-12-14-26(15-13-25)27-16-17-38-32(37)22-27)23-33(43)41-18-7-9-28(24-41)34-40-30-10-5-6-11-31(30)42(34)19-8-20-45-4/h5-6,10-17,22,28-29H,7-9,18-21,23-24H2,1-4H3,(H,39,44)/t28-,29-/m1/s1
InChIKeyAJDOWBPLKHKLSZ-FQLXRVMXSA-N
MW629.78 g/mol
LogP6.51
Rot. Bonds11

About tert-butyl N-[(2R)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (PubChem CID 66791958) has the molecular formula C36H44FN5O4 and a molecular weight of 629.78 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
PubChem CID66791958
Molecular FormulaC36H44FN5O4
Molecular Weight629.78 g/mol
Exact Mass629.34
IUPAC Nametert-butyl N-[(2R)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(-c4ccnc(F)c4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21
InChIInChI=1S/C36H44FN5O4/c1-36(2,3)46-35(44)39-29(21-25-12-14-26(15-13-25)27-16-17-38-32(37)22-27)23-33(43)41-18-7-9-28(24-41)34-40-30-10-5-6-11-31(30)42(34)19-8-20-45-4/h5-6,10-17,22,28-29H,7-9,18-21,23-24H2,1-4H3,(H,39,44)/t28-,29-/m1/s1
InChIKeyAJDOWBPLKHKLSZ-FQLXRVMXSA-N
XLogP6.51
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.78
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (CID 66791958) is tert-butyl N-[(2R)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(-c4ccnc(F)c4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21.
What is the InChIKey of tert-butyl N-[(2R)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?
The InChIKey is AJDOWBPLKHKLSZ-FQLXRVMXSA-N. The full InChI is InChI=1S/C36H44FN5O4/c1-36(2,3)46-35(44)39-29(21-25-12-14-26(15-13-25)27-16-17-38-32(37)22-27)23-33(43)41-18-7-9-28(24-41)34-40-30-10-5-6-11-31(30)42(34)19-8-20-45-4/h5-6,10-17,22,28-29H,7-9,18-21,23-24H2,1-4H3,(H,39,44)/t28-,29-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate has a molecular weight of 629.78 g/mol, XLogP of 6.51, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66791958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).